ChemSpider 2D Image | 2-Amino-4-methyloxazole | C4H6N2O

2-Amino-4-methyloxazole

  • Molecular FormulaC4H6N2O
  • Average mass98.103 Da
  • Monoisotopic mass98.048012 Da
  • ChemSpider ID466739

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Amino-4-methyloxazole
2-Oxazolamine, 4-methyl- [ACD/Index Name]
35629-70-0 [RN]
4-Methyl-1,3-oxazol-2-amin [German] [ACD/IUPAC Name]
4-Methyl-1,3-oxazol-2-amine [ACD/IUPAC Name]
4-Méthyl-1,3-oxazol-2-amine [French] [ACD/IUPAC Name]
4-Methyl-oxazol-2-ylamine
"4-METHYL-1,3-OXAZOL-2-AMINE"
[35629-70-0] [RN]
2-AMINO-4-methyl OXAZOLE
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00126682 [DBID]
CCRIS 4693 [DBID]
ZINC02581942 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 203.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 76.7±25.4 °C
Index of Refraction: 1.524
Molar Refractivity: 25.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.88
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 37.47
Polar Surface Area: 52 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 84.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.774e+004
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6992e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.812E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -6.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5218
   Biowin2 (Non-Linear Model)     :   0.5709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7726  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3123
   Biowin6 (MITI Non-Linear Model):   0.2487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0911
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  126 Pa (0.947 mm Hg)
  Log Koa (Koawin est  ): 7.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-008 
       Octanol/air (Koa) model:  6.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.58E-007 
       Mackay model           :  1.9E-006 
       Octanol/air (Koa) model:  0.000506 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0568 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.32
      Log Koc:  1.595 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.117E+005  hours   (8819 days)
    Half-Life from Model Lake : 2.309E+006  hours   (9.621E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0591          6.57         1000       
   Water     38.1            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 562 hr

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